8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C34H28N2O4S — CID 18897508

About 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897508) has the molecular formula C34H28N2O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18897508
• Molecular Formula: C34H28N2O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.18
• IUPAC Name: 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: Cc1cc(C)cc(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)c1
• InChI: InChI=1S/C34H28N2O4S/c1-21-17-22(2)19-26(18-21)36-33(38)31(24-9-4-3-5-10-24)41-27-14-8-13-25(20-27)35-32(37)28-15-6-11-23-12-7-16-29(30(23)28)34(39)40/h3-20,31H,1-2H3,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: ARWRLWSHRIOZHN-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897508) is 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is Cc1cc(C)cc(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)c1.

What is the InChIKey of 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is ARWRLWSHRIOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4S/c1-21-17-22(2)19-26(18-21)36-33(38)31(24-9-4-3-5-10-24)41-27-14-8-13-25(20-27)35-32(37)28-15-6-11-23-12-7-16-29(30(23)28)34(39)40/h3-20,31H,1-2H3,(H,35,37)(H,36,38)(H,39,40).

What are the key properties of 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 7.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).